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Summary Geometry Related PDB entries

G02

Summary

Name:	4-methyl-3-[(1-methyl-6-pyrazin-2-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
Formula:	C25 H19 F3 N8 O
Formal charge:	0
Formula weight:	504.467 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	4-methyl-3-[(1-methyl-6-pyrazin-2-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H19F3N8O/c1-14-6-7-15(24(37)32-17-5-3-4-16(11-17)25(26,27)28)10-19(14)33-21-18-12-31-36(2)23(18)35-22(34-21)20-13-29-8-9-30-20/h3-13H,1-2H3,(H,32,37)(H,33,34,35)
InChIKey	InChI	1.03	NPNYLZWEJSSGBG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cnccn5
SMILES	CACTVS	3.385	Cn1ncc2c(Nc3cc(ccc3C)C(=O)Nc4cccc(c4)C(F)(F)F)nc(nc12)c5cnccn5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cnccn4)C)C(=O)Nc5cccc(c5)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cnccn4)C)C(=O)Nc5cccc(c5)C(F)(F)F

221371

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